[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate

C14H15F4NO5S — CID 139559034

IUPAC[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCCC(N)(c2cccc(OC(F)(F)F)c2F)C1=O
InChIInChI=1S/C14H15F4NO5S/c1-25(21,22)24-10-6-3-7-13(19,12(10)20)8-4-2-5-9(11(8)15)23-14(16,17)18/h2,4-5,10H,3,6-7,19H2,1H3
InChIKeyAVEJAGBFCXTLBE-UHFFFAOYSA-N
MW385.34 g/mol
LogP1.98
Rot. Bonds4

About [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate

[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate (PubChem CID 139559034) has the molecular formula C14H15F4NO5S and a molecular weight of 385.34 g/mol. Its IUPAC name is [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate
PubChem CID139559034
Molecular FormulaC14H15F4NO5S
Molecular Weight385.34 g/mol
Exact Mass385.06
IUPAC Name[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCCC(N)(c2cccc(OC(F)(F)F)c2F)C1=O
InChIInChI=1S/C14H15F4NO5S/c1-25(21,22)24-10-6-3-7-13(19,12(10)20)8-4-2-5-9(11(8)15)23-14(16,17)18/h2,4-5,10H,3,6-7,19H2,1H3
InChIKeyAVEJAGBFCXTLBE-UHFFFAOYSA-N
XLogP1.98
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate?
The IUPAC name of [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate (CID 139559034) is [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate.
What is the SMILES notation for [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate?
The canonical SMILES for [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCCC(N)(c2cccc(OC(F)(F)F)c2F)C1=O.
What is the InChIKey of [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate?
The InChIKey is AVEJAGBFCXTLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO5S/c1-25(21,22)24-10-6-3-7-13(19,12(10)20)8-4-2-5-9(11(8)15)23-14(16,17)18/h2,4-5,10H,3,6-7,19H2,1H3.
What are the key properties of [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate?
[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate has a molecular weight of 385.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate is sourced from PubChem (CID 139559034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).